analysis.StructureFactor package¶
Submodules¶
analysis.StructureFactor.StructureFactor module¶
Calculation of the structure factor
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analysis.StructureFactor.StructureFactor.structureFactor(x, t, box, pairs, k, rep=2, lebedev=194)[source]¶ Calculate structure factor.
Parameters: x : numpy float64 array
Positions of the particles in the system
t : numpy int32 array
Types of the particles
box : numpy float64 array
Box
pairs: iterable
List of pairs to consider. Each element of the list is a tuple of size 2, with the first element being the types considered and the second one the other types. For example, if we want to calculate the RDF on a system with 2 types of particles of all types vs all types and type 1 vs type 2, the pairs should be:
pairs = [((1, 2), (1, 2)), ((1,), (2,))]
A keyword for “all types” is type 0
k : numpy array
Wavenumbers to calculate
repetitions : int, optional
Number of repetitions of the principal cell to consider. Default value is 2
lebedev : int, optional
Number of points in the sphere in which to calculate the Lebedev quadrature. Default value is 194
Returns: ssf : dict
An array with the information of the compute. The first column is ‘r’ and the rest is the structure factor calculated for the pair list.